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(2S,3R,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID abd37bd7-749c-42a3-8807-fad8fc5c15c3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-13(35)4-11(50-32-28(46)25(43)22(40)18(7-34)53-32)5-16(12)51-30(17)10-2-14(36)21(39)15(37)3-10/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1/t9-,18+,19+,20-,22+,23+,24-,25-,26-,27+,28-,29+,31+,32+,33+/m0/s1
InChI Key RNPFWTUNILZAAJ-JJVCRSRHSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H41O21+
Molecular Weight 773.70 g/mol
Exact Mass 773.21403331 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.24% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.00% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.23% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.45% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.80% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.55% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.40% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 89.10% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.92% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.61% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.82% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.19% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 85.53% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.72% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.74% 95.93%
CHEMBL3194 P02766 Transthyretin 82.27% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.61% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.14% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.14% 95.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aconitum carmichaelii var. truppelianum
Campanula poscharskyana
Delphinium schmalhausenii

Cross-Links

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PubChem 154496254
LOTUS LTS0201342
wikiData Q105241735